1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid

C8H13F3N2O5S — CID 82706475

IUPAC1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)NOCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O5S/c9-8(10,11)5-18-12-19(16,17)13-3-1-2-6(4-13)7(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyZQSIPQUIUMKUKN-UHFFFAOYSA-N
MW306.26 g/mol
LogP0.11
Rot. Bonds5

About 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid

1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid (PubChem CID 82706475) has the molecular formula C8H13F3N2O5S and a molecular weight of 306.26 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid
PubChem CID82706475
Molecular FormulaC8H13F3N2O5S
Molecular Weight306.26 g/mol
Exact Mass306.05
IUPAC Name1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)NOCC(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O5S/c9-8(10,11)5-18-12-19(16,17)13-3-1-2-6(4-13)7(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyZQSIPQUIUMKUKN-UHFFFAOYSA-N
XLogP0.11
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N-(2,2,2-trifluoroethyl)sulfamoyl)piperidine-3-carboxylic acid
CID 60859395
1-Sulfamoylpiperidine-3-carboxylic acid
CID 24694898
1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
(3R)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606760
(3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606764
1-Difluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43200286
1-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60891373
1-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60950210
1-[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60950782
1-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60951441
1-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 61605844

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid (CID 82706475) is 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)NOCC(F)(F)F)C1.
What is the InChIKey of 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid?
The InChIKey is ZQSIPQUIUMKUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O5S/c9-8(10,11)5-18-12-19(16,17)13-3-1-2-6(4-13)7(14)15/h6,12H,1-5H2,(H,14,15).
What are the key properties of 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid?
1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid has a molecular weight of 306.26 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxysulfamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 82706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).